# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_wmj18001_0m
_database_code_depnum_ccdc_archive 'CCDC 1873096'
loop_
_audit_author_name
_audit_author_address
'Jie Sun'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-10-13 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H50 Fe N4 P2, 2(B F4)'
_chemical_formula_sum            'C58 H50 B2 F8 Fe N4 P2'
_chemical_formula_weight         1094.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2780 2.5790 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.052(7)
_cell_length_b                   10.495(2)
_cell_length_c                   35.315(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.603(10)
_cell_angle_gamma                90
_cell_volume                     12244(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6507
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      51.288
_cell_measurement_theta_min      2.985
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1793 before and 0.1039 after correction. The Ratio of minimum to maximum transmission is 0.4703. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            59640
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.220
_diffrn_reflns_theta_min         4.160
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3779
_reflns_number_total             10825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00158(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      0.711
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-B1 = F4-B1 = F2-B1 = F1-B1
 1.39 with sigma of 0.02
 C48-C41 = C41'-C48'
 1.53 with sigma of 0.02
 N1-C48' = N1-C48 = N2-C41 = N2-C41'
 1.4 with sigma of 0.02
 F3-F1 \\sim F1-F2
 with sigma of 0.02
 F4-F2 \\sim F2-F1
 with sigma of 0.02
 F3-F1 \\sim F1-F4
 with sigma of 0.02
3. Rigid bond restraints
 C42
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C44, C45, C45, C46
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C46, C47
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C41 \\sim C48 \\sim C41' \\sim C48': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1BC(0.5) H1BD(0.5) C41(0.5) H41(0.5) C48(0.5)
 H48(0.5) C41'(0.5) H41'(0.5) C48'(0.5) H48'(0.5)
6.a Ternary CH refined with riding coordinates:
 C41(H41), C48(H48), C41'(H41'), C48'(H48')
6.b Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD), C39(H39A,H39B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
6.d Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47), C49(C50,C51,C52,C53,C54)
6.e Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64676(4) 0.43826(12) 0.61865(3) 0.1258(6) Uani 1 1 d . . . . .
P1 P 0.65358(7) 0.6256(2) 0.58474(7) 0.1298(9) Uani 1 1 d . . . . .
P2 P 0.67664(7) 0.3101(2) 0.58876(6) 0.1181(8) Uani 1 1 d . . . . .
N1 N 0.6228(2) 0.5183(8) 0.6573(2) 0.141(3) Uani 1 1 d D . . . .
H1AA H 0.640331 0.577172 0.673961 0.169 Uiso 0.5 1 calc R . P A 1
H1AB H 0.599147 0.558462 0.642055 0.169 Uiso 0.5 1 calc R . P A 1
H1BC H 0.642287 0.560925 0.678408 0.169 Uiso 0.5 1 calc R . P B 2
H1BD H 0.602617 0.573810 0.643168 0.169 Uiso 0.5 1 calc R . P B 2
N2 N 0.6445(3) 0.2766(9) 0.6479(2) 0.153(3) Uani 1 1 d D . . . .
N3 N 0.5941(2) 0.4055(7) 0.5783(2) 0.129(2) Uani 1 1 d . . . . .
N4 N 0.6971(2) 0.4689(7) 0.6608(2) 0.138(3) Uani 1 1 d . . . . .
C1 C 0.6977(3) 0.7330(8) 0.6105(3) 0.132(3) Uani 1 1 d . . . . .
C2 C 0.7205(3) 0.7921(8) 0.5907(3) 0.142(3) Uani 1 1 d . . . . .
H2 H 0.713552 0.775813 0.562258 0.170 Uiso 1 1 calc R . . . .
C3 C 0.7512(3) 0.8696(9) 0.6109(3) 0.143(4) Uani 1 1 d . . . . .
H3 H 0.765756 0.905381 0.596219 0.172 Uiso 1 1 calc R . . . .
C4 C 0.7625(3) 0.8993(11) 0.6503(5) 0.176(5) Uani 1 1 d . . . . .
H4 H 0.786250 0.948309 0.664222 0.211 Uiso 1 1 calc R . . . .
C5 C 0.7375(4) 0.8549(10) 0.6727(3) 0.162(4) Uani 1 1 d . . . . .
H5 H 0.743073 0.883630 0.699982 0.195 Uiso 1 1 calc R . . . .
C6 C 0.7051(3) 0.7689(8) 0.6525(3) 0.143(3) Uani 1 1 d . . . . .
H6 H 0.688926 0.736358 0.665909 0.172 Uiso 1 1 calc R . . . .
C7 C 0.6150(3) 0.7510(8) 0.5716(3) 0.131(3) Uani 1 1 d . . . . .
C8 C 0.6186(3) 0.8715(10) 0.5540(3) 0.143(3) Uani 1 1 d . . . . .
H8 H 0.641797 0.887166 0.548336 0.172 Uiso 1 1 calc R . . . .
C9 C 0.5893(5) 0.9657(12) 0.5451(4) 0.183(5) Uani 1 1 d . . . . .
H9 H 0.594073 1.046152 0.535596 0.220 Uiso 1 1 calc R . . . .
C10 C 0.5530(5) 0.9458(11) 0.5497(4) 0.187(5) Uani 1 1 d . . . . .
H10 H 0.532621 1.009367 0.542949 0.224 Uiso 1 1 calc R . . . .
C11 C 0.5487(3) 0.8244(11) 0.5650(3) 0.155(4) Uani 1 1 d . . . . .
H11 H 0.524912 0.806767 0.569395 0.186 Uiso 1 1 calc R . . . .
C12 C 0.5786(4) 0.7285(9) 0.5741(3) 0.144(3) Uani 1 1 d . . . . .
H12 H 0.573316 0.646339 0.582084 0.172 Uiso 1 1 calc R . . . .
C13 C 0.6563(3) 0.5863(10) 0.5351(2) 0.131(3) Uani 1 1 d . . . . .
C14 C 0.6189(3) 0.6204(9) 0.4987(3) 0.136(3) Uani 1 1 d . . . . .
H14 H 0.597486 0.668446 0.500760 0.163 Uiso 1 1 calc R . . . .
C15 C 0.6181(3) 0.5739(11) 0.4599(3) 0.145(4) Uani 1 1 d . . . . .
H15 H 0.594451 0.590690 0.435727 0.174 Uiso 1 1 calc R . . . .
C16 C 0.6495(3) 0.5056(9) 0.4548(3) 0.126(3) Uani 1 1 d . . . . .
C17 C 0.6447(3) 0.4658(11) 0.4154(3) 0.138(4) Uani 1 1 d . . . . .
H17 H 0.621533 0.491287 0.391978 0.165 Uiso 1 1 calc R . . . .
C18 C 0.6733(4) 0.3904(11) 0.4105(3) 0.150(4) Uani 1 1 d . . . . .
H18 H 0.669490 0.358323 0.384048 0.180 Uiso 1 1 calc R . . . .
C19 C 0.7074(3) 0.3622(9) 0.4443(3) 0.133(3) Uani 1 1 d . . . . .
H19 H 0.728268 0.314138 0.440909 0.159 Uiso 1 1 calc R . . . .
C20 C 0.7127(3) 0.4033(10) 0.4847(2) 0.133(3) Uani 1 1 d . . . . .
H20 H 0.736079 0.378332 0.508057 0.160 Uiso 1 1 calc R . . . .
C21 C 0.6842(3) 0.4780(9) 0.4900(3) 0.117(3) Uani 1 1 d . . . . .
C22 C 0.6876(3) 0.5157(9) 0.5304(3) 0.129(3) Uani 1 1 d . . . . .
C23 C 0.7259(3) 0.4775(8) 0.5662(2) 0.126(3) Uani 1 1 d . . . . .
C24 C 0.7632(3) 0.5349(9) 0.5725(2) 0.123(3) Uani 1 1 d . . . . .
C25 C 0.7668(3) 0.6376(8) 0.5457(2) 0.132(3) Uani 1 1 d . . . . .
H25 H 0.743458 0.661078 0.522129 0.158 Uiso 1 1 calc R . . . .
C26 C 0.8025(3) 0.7011(9) 0.5535(3) 0.137(3) Uani 1 1 d . . . . .
H26 H 0.804115 0.767093 0.535798 0.165 Uiso 1 1 calc R . . . .
C27 C 0.8361(3) 0.6647(9) 0.5882(3) 0.143(3) Uani 1 1 d . . . . .
H27 H 0.860379 0.712283 0.595284 0.172 Uiso 1 1 calc R . . . .
C28 C 0.8360(3) 0.5611(10) 0.6133(2) 0.143(3) Uani 1 1 d . . . . .
H28 H 0.860425 0.532758 0.634786 0.171 Uiso 1 1 calc R . . . .
C29 C 0.7989(3) 0.5001(8) 0.6059(2) 0.121(3) Uani 1 1 d . . . . .
C30 C 0.7964(3) 0.3938(8) 0.6327(2) 0.130(3) Uani 1 1 d . . . . .
H30 H 0.820105 0.367836 0.655472 0.156 Uiso 1 1 calc R . . . .
C31 C 0.7611(3) 0.3336(8) 0.6252(2) 0.125(3) Uani 1 1 d . . . . .
H31 H 0.760622 0.262135 0.641505 0.151 Uiso 1 1 calc R . . . .
C32 C 0.7248(2) 0.3753(7) 0.5934(2) 0.116(3) Uani 1 1 d . . . . .
C33 C 0.6557(3) 0.2354(9) 0.5368(3) 0.132(3) Uani 1 1 d . . . . .
C34 C 0.6772(3) 0.1363(11) 0.5285(3) 0.132(3) Uani 1 1 d . . . . .
H34 H 0.701367 0.108021 0.550382 0.158 Uiso 1 1 calc R . . . .
C35 C 0.6660(4) 0.0780(12) 0.4914(4) 0.155(4) Uani 1 1 d . . . . .
H35 H 0.682184 0.014719 0.486092 0.186 Uiso 1 1 calc R . . . .
C36 C 0.6297(5) 0.1168(14) 0.4621(4) 0.175(5) Uani 1 1 d . . . . .
H36 H 0.620048 0.072783 0.436500 0.210 Uiso 1 1 calc R . . . .
C37 C 0.6062(4) 0.2118(13) 0.4661(3) 0.154(4) Uani 1 1 d . . . . .
H37 H 0.582064 0.236097 0.443571 0.185 Uiso 1 1 calc R . . . .
C38 C 0.6195(3) 0.2780(9) 0.5073(3) 0.132(3) Uani 1 1 d . . . . .
H38 H 0.604176 0.343946 0.512575 0.159 Uiso 1 1 calc R . . . .
C39 C 0.6861(3) 0.1626(8) 0.6223(3) 0.126(3) Uani 1 1 d . . . . .
H39A H 0.678603 0.085423 0.604671 0.151 Uiso 1 1 calc R . . . .
H39B H 0.715199 0.156718 0.640726 0.151 Uiso 1 1 calc R . . . .
C40 C 0.6628(4) 0.1703(10) 0.6458(3) 0.149(4) Uani 1 1 d . . . . .
H40 H 0.660192 0.097440 0.660539 0.179 Uiso 1 1 calc R . . . .
C42 C 0.6107(3) 0.1571(9) 0.6881(3) 0.195(6) Uani 1 1 d . U . . .
C43 C 0.6296(2) 0.1255(10) 0.7297(3) 0.245(8) Uani 1 1 d G . . C .
H43 H 0.648463 0.182808 0.748531 0.294 Uiso 1 1 calc R . . . .
C44 C 0.6211(3) 0.0101(12) 0.7438(3) 0.321(12) Uani 1 1 d G U . C .
H44 H 0.634056 -0.011467 0.772234 0.385 Uiso 1 1 calc R . . . .
C45 C 0.5935(4) -0.0737(9) 0.7163(4) 0.279(10) Uani 1 1 d G U . C .
H45 H 0.587688 -0.152593 0.725891 0.335 Uiso 1 1 calc R . . . .
C46 C 0.5746(3) -0.0421(11) 0.6747(4) 0.257(8) Uani 1 1 d G U . C .
H46 H 0.555728 -0.099443 0.655844 0.309 Uiso 1 1 calc R . . . .
C47 C 0.5831(3) 0.0733(12) 0.6606(2) 0.236(8) Uani 1 1 d G U . C .
H47 H 0.570135 0.094832 0.632141 0.284 Uiso 1 1 calc R . . . .
C49 C 0.5940(3) 0.4447(11) 0.7071(3) 0.184(5) Uani 1 1 d . . . . .
C50 C 0.5526(3) 0.4327(11) 0.6961(3) 0.241(8) Uani 1 1 d G . . C .
H50 H 0.536054 0.393850 0.670658 0.289 Uiso 1 1 calc R . . . .
C51 C 0.5355(3) 0.4775(15) 0.7225(4) 0.322(13) Uani 1 1 d G . . C .
H51 H 0.507184 0.469273 0.715059 0.387 Uiso 1 1 calc R . . . .
C52 C 0.5597(5) 0.5343(14) 0.7598(4) 0.308(12) Uani 1 1 d G . . C .
H52 H 0.548020 0.564912 0.777831 0.369 Uiso 1 1 calc R . . . .
C53 C 0.6011(4) 0.5463(11) 0.7707(3) 0.268(9) Uani 1 1 d G . . C .
H53 H 0.617726 0.585128 0.796202 0.321 Uiso 1 1 calc R . . . .
C54 C 0.6183(3) 0.5015(12) 0.7443(4) 0.254(8) Uani 1 1 d G . . C .
H54 H 0.646597 0.509706 0.751801 0.305 Uiso 1 1 calc R . . . .
C55 C 0.5617(3) 0.3691(9) 0.5560(3) 0.130(3) Uani 1 1 d . . . . .
C56 C 0.5236(3) 0.3286(10) 0.5251(3) 0.155(3) Uani 1 1 d . . . . .
H56A H 0.525087 0.328384 0.498017 0.232 Uiso 1 1 calc GR . . . .
H56B H 0.502296 0.387288 0.524653 0.232 Uiso 1 1 calc GR . . . .
H56C H 0.517467 0.242494 0.531661 0.232 Uiso 1 1 calc GR . . . .
C57 C 0.7289(3) 0.4876(9) 0.6851(3) 0.138(3) Uani 1 1 d . . . . .
C58 C 0.7717(3) 0.5194(10) 0.7150(3) 0.168(4) Uani 1 1 d . . . . .
H58A H 0.786349 0.558641 0.699875 0.252 Uiso 1 1 calc GR . . . .
H58B H 0.785559 0.441222 0.728456 0.252 Uiso 1 1 calc GR . . . .
H58C H 0.770705 0.579014 0.735939 0.252 Uiso 1 1 calc GR . . . .
C41 C 0.6124(7) 0.283(3) 0.6653(8) 0.177(7) Uani 0.5 1 d D U P C 1
H41 H 0.586347 0.283812 0.640211 0.213 Uiso 0.5 1 calc R . P C 1
C48 C 0.6155(11) 0.418(2) 0.6829(11) 0.179(7) Uani 0.5 1 d D U P C 1
H48 H 0.643297 0.412916 0.705264 0.215 Uiso 0.5 1 calc R . P C 1
C41' C 0.6364(7) 0.300(3) 0.6847(6) 0.181(7) Uani 0.5 1 d D U P C 2
H41' H 0.661541 0.315953 0.709993 0.217 Uiso 0.5 1 calc R . P C 2
C48' C 0.6072(11) 0.413(2) 0.6732(11) 0.177(7) Uani 0.5 1 d D U P C 2
H48' H 0.582267 0.383295 0.649548 0.212 Uiso 0.5 1 calc R . P C 2
F1 F 0.5257(2) 0.5457(10) 0.6074(3) 0.278(4) Uani 1 1 d D U . . .
F2 F 0.4858(4) 0.7009(12) 0.6007(5) 0.397(7) Uani 1 1 d D U . . .
F3 F 0.4702(2) 0.5579(9) 0.5543(2) 0.231(3) Uani 1 1 d D U . . .
F4 F 0.46797(17) 0.5190(7) 0.61450(18) 0.187(2) Uani 1 1 d D U . . .
B1 B 0.4868(5) 0.5638(19) 0.5937(5) 0.255(6) Uani 1 1 d D U . . .
F5 F 0.7470(2) 0.7079(6) 0.77865(19) 0.186(2) Uani 1 1 d . . . . .
F6 F 0.70510(18) 0.5338(6) 0.75328(16) 0.172(2) Uani 1 1 d . . . . .
F7 F 0.6917(2) 0.6845(6) 0.79344(16) 0.181(3) Uani 1 1 d . . . . .
F8 F 0.6849(2) 0.7363(6) 0.72800(16) 0.189(3) Uani 1 1 d . . . . .
B2 B 0.7065(4) 0.6671(12) 0.7649(5) 0.148(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.365(3) . ?
Fe1 P2 2.235(3) . ?
Fe1 N1 2.065(7) . ?
Fe1 N2 2.005(8) . ?
Fe1 N3 1.894(8) . ?
Fe1 N4 1.858(8) . ?
P1 C1 1.863(9) . ?
P1 C7 1.835(10) . ?
P1 C13 1.841(10) . ?
P2 C32 1.812(8) . ?
P2 C33 1.854(9) . ?
P2 C39 1.895(8) . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 C48 1.475(18) . ?
N1 C48' 1.451(18) . ?
N2 C40 1.313(11) . ?
N2 C41 1.511(15) . ?
N2 C41' 1.462(16) . ?
N3 C55 1.181(10) . ?
N4 C57 1.141(10) . ?
C1 C2 1.414(12) . ?
C1 C6 1.448(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.328(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.323(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.493(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(12) . ?
C7 C12 1.369(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.487(11) . ?
C13 C22 1.414(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.445(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(13) . ?
C16 C17 1.395(12) . ?
C16 C21 1.395(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.432(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(12) . ?
C21 C22 1.439(12) . ?
C22 C23 1.506(11) . ?
C23 C24 1.407(11) . ?
C23 C32 1.451(10) . ?
C24 C25 1.472(10) . ?
C24 C29 1.403(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(11) . ?
C29 C30 1.487(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.350(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(10) . ?
C33 C34 1.397(12) . ?
C33 C38 1.378(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.509(12) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.403(11) . ?
C40 H40 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C41 1.57(3) . ?
C42 C41' 1.79(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C48 1.39(3) . ?
C49 C48' 1.49(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.432(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.515(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C48 1.534(19) . ?
C48 H48 1.0000 . ?
C41' H41' 1.0000 . ?
C41' C48' 1.529(19) . ?
C48' H48' 1.0000 . ?
F1 B1 1.300(15) . ?
F2 B1 1.464(17) . ?
F3 B1 1.276(15) . ?
F4 B1 1.275(15) . ?
F5 B2 1.408(14) . ?
F6 B2 1.454(13) . ?
F7 B2 1.325(15) . ?
F8 B2 1.422(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 95.36(10) . . ?
N1 Fe1 P1 98.8(3) . . ?
N1 Fe1 P2 165.0(2) . . ?
N2 Fe1 P1 176.5(3) . . ?
N2 Fe1 P2 82.0(3) . . ?
N2 Fe1 N1 83.6(4) . . ?
N3 Fe1 P1 92.7(2) . . ?
N3 Fe1 P2 93.6(2) . . ?
N3 Fe1 N1 90.7(3) . . ?
N3 Fe1 N2 89.9(3) . . ?
N4 Fe1 P1 89.7(2) . . ?
N4 Fe1 P2 88.9(3) . . ?
N4 Fe1 N1 86.1(3) . . ?
N4 Fe1 N2 87.8(4) . . ?
N4 Fe1 N3 176.3(3) . . ?
C1 P1 Fe1 119.8(3) . . ?
C7 P1 Fe1 120.1(4) . . ?
C7 P1 C1 95.9(4) . . ?
C7 P1 C13 104.2(5) . . ?
C13 P1 Fe1 110.6(3) . . ?
C13 P1 C1 103.8(5) . . ?
C32 P2 Fe1 110.8(3) . . ?
C32 P2 C33 104.2(4) . . ?
C32 P2 C39 109.0(4) . . ?
C33 P2 Fe1 129.7(4) . . ?
C33 P2 C39 99.9(4) . . ?
C39 P2 Fe1 101.4(3) . . ?
Fe1 N1 H1AA 109.7 . . ?
Fe1 N1 H1AB 109.7 . . ?
Fe1 N1 H1BC 110.5 . . ?
Fe1 N1 H1BD 110.5 . . ?
H1AA N1 H1AB 108.2 . . ?
H1BC N1 H1BD 108.7 . . ?
C48 N1 Fe1 109.9(13) . . ?
C48 N1 H1AA 109.7 . . ?
C48 N1 H1AB 109.7 . . ?
C48' N1 Fe1 106.0(12) . . ?
C48' N1 H1BC 110.5 . . ?
C48' N1 H1BD 110.5 . . ?
C40 N2 Fe1 124.4(7) . . ?
C40 N2 C41 123.1(14) . . ?
C40 N2 C41' 118.4(13) . . ?
C41 N2 Fe1 111.4(13) . . ?
C41' N2 Fe1 112.3(13) . . ?
C55 N3 Fe1 170.7(8) . . ?
C57 N4 Fe1 176.2(9) . . ?
C2 C1 P1 125.1(7) . . ?
C2 C1 C6 119.1(8) . . ?
C6 C1 P1 115.3(8) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(10) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(12) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.7(11) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 H6 121.4 . . ?
C5 C6 C1 117.2(10) . . ?
C5 C6 H6 121.4 . . ?
C8 C7 P1 123.3(9) . . ?
C12 C7 P1 120.6(8) . . ?
C12 C7 C8 115.7(9) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(11) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(11) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 122.3 . . ?
C9 C10 C11 115.4(12) . . ?
C11 C10 H10 122.3 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.5(12) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 121.6(10) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 P1 113.2(8) . . ?
C22 C13 P1 125.3(6) . . ?
C22 C13 C14 120.9(9) . . ?
C13 C14 H14 123.0 . . ?
C15 C14 C13 114.0(9) . . ?
C15 C14 H14 123.0 . . ?
C14 C15 H15 117.3 . . ?
C16 C15 C14 125.4(9) . . ?
C16 C15 H15 117.3 . . ?
C17 C16 C15 119.6(9) . . ?
C21 C16 C15 118.2(10) . . ?
C21 C16 C17 122.2(11) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(10) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(10) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(10) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C22 121.1(11) . . ?
C20 C21 C16 117.1(10) . . ?
C20 C21 C22 121.5(8) . . ?
C13 C22 C21 120.3(8) . . ?
C13 C22 C23 123.2(9) . . ?
C21 C22 C23 116.4(10) . . ?
C24 C23 C22 121.1(7) . . ?
C24 C23 C32 119.3(7) . . ?
C32 C23 C22 119.5(7) . . ?
C23 C24 C25 122.4(7) . . ?
C29 C24 C23 121.1(8) . . ?
C29 C24 C25 116.4(8) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.8(8) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 121.4 . . ?
C25 C26 C27 117.3(8) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 H27 118.3 . . ?
C26 C27 C28 123.3(9) . . ?
C28 C27 H27 118.3 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(8) . . ?
C29 C28 H28 120.8 . . ?
C24 C29 C28 121.3(8) . . ?
C24 C29 C30 117.5(8) . . ?
C28 C29 C30 121.2(8) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C23 C32 P2 119.9(6) . . ?
C31 C32 P2 120.3(6) . . ?
C31 C32 C23 119.6(8) . . ?
C34 C33 P2 118.8(8) . . ?
C38 C33 P2 119.8(9) . . ?
C38 C33 C34 121.3(8) . . ?
C33 C34 H34 117.8 . . ?
C35 C34 C33 124.4(10) . . ?
C35 C34 H34 117.8 . . ?
C34 C35 H35 122.5 . . ?
C34 C35 C36 115.0(11) . . ?
C36 C35 H35 122.5 . . ?
C35 C36 H36 116.8 . . ?
C37 C36 C35 126.4(13) . . ?
C37 C36 H36 116.8 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C38 118.0(12) . . ?
C38 C37 H37 121.0 . . ?
C33 C38 C37 114.8(10) . . ?
C33 C38 H38 122.6 . . ?
C37 C38 H38 122.6 . . ?
P2 C39 H39A 109.9 . . ?
P2 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 P2 108.8(7) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
N2 C40 C39 121.1(9) . . ?
N2 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 130.0(13) . . ?
C43 C42 C41' 102.8(10) . . ?
C47 C42 C41 109.9(12) . . ?
C47 C42 C41' 136.6(10) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48' 114.1(17) . . ?
C54 C49 C48' 125.1(17) . . ?
C48 C49 C50 127.7(19) . . ?
C48 C49 C54 112.0(19) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
N3 C55 C56 173.7(10) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C58 175.6(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N2 C41 C42 111.4(17) . . ?
N2 C41 H41 104.1 . . ?
N2 C41 C48 105(2) . . ?
C42 C41 H41 104.1 . . ?
C48 C41 C42 125.7(18) . . ?
C48 C41 H41 104.1 . . ?
N1 C48 C41 114(2) . . ?
N1 C48 H48 98.9 . . ?
C49 C48 N1 121(2) . . ?
C49 C48 C41 117.8(17) . . ?
C49 C48 H48 98.9 . . ?
C41 C48 H48 98.9 . . ?
N2 C41' C42 102.3(15) . . ?
N2 C41' H41' 112.9 . . ?
N2 C41' C48' 105(2) . . ?
C42 C41' H41' 112.9 . . ?
C48' C41' C42 110.3(18) . . ?
C48' C41' H41' 112.9 . . ?
N1 C48' C49 116(2) . . ?
N1 C48' C41' 111(2) . . ?
N1 C48' H48' 105.8 . . ?
C49 C48' C41' 111.5(19) . . ?
C49 C48' H48' 105.8 . . ?
C41' C48' H48' 105.8 . . ?
F1 B1 F2 100.2(13) . . ?
F3 B1 F1 111.5(13) . . ?
F3 B1 F2 101.5(15) . . ?
F4 B1 F1 118.4(14) . . ?
F4 B1 F2 102.0(13) . . ?
F4 B1 F3 118.9(15) . . ?
F5 B2 F6 107.6(10) . . ?
F5 B2 F8 105.7(12) . . ?
F7 B2 F5 111.9(11) . . ?
F7 B2 F6 111.7(12) . . ?
F7 B2 F8 112.8(10) . . ?
F8 B2 F6 106.7(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.276 0.750 640.6 142.2 ?
2 0.000 0.080 0.250 640.6 142.2 ?
3 0.500 0.223 0.750 640.6 142.2 ?
4 0.500 0.694 0.250 640.6 142.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
